70501955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 20 21 20 5 6 9 24 7 8 10 25 7 26 27 8 28 29 30 31 32 33 11 34 35 12 13 14 36 37 15 38 16 39 40 41 42 17 43 17 44 18 19 20 45 46 47 48 22 49 50 23 51 52 53 54 55 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 17 19 20 45 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 3.732 2.866 4.5981 4.5981 5.4641 3.732 5.4641 3.732 4.5981 4.5981 5.4641 5.4641 3.732 5.4641 5.4641 3.732 4.5981 4.5981 5.4641 3.732 2.866 2.866 2 5.135 5.135 6.0747 5.6762 3.52 3.1215 5.6762 6.0747 3.1215 3.52 4.386 3.9875 5.6762 6.0747 6.001 3.1951 6.0841 5.4641 4.8441 6.001 3.1951 4.5981 5.1541 6.001 5.7741 2.654 2.2554 3.0781 3.4766 1.69 1.4631 2.31 -4 -2.5 3.5 1.5 3 3 2 2 4.5 0.5 5 -0 -0 6 -1 -1 -1.5 -2.5 -3 -3 -4.5 -5.5 -6 3.81 1.19 2.8923 3.5826 3.5826 2.8923 1.4174 2.1077 2.1077 1.4174 5.0826 4.3923 4.4174 5.1077 0.31 0.31 6 6.62 6 -1.31 -1.31 -3.12 -3.5369 -3.31 -2.4631 -3.9174 -4.6077 -6.0826 -5.3923 -5.4631 -6.31 -6.5369 8 8 8 8 8 8 3 10 10 12 13 15 16 18 12 13 15 16 17 17 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 336 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000306000000000000000010000001A00000000000D00A09802320880000400880220D2080002000020000008880100008808203280151082200024C00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 propyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(4-propylcyclohexyl)phenyl]propanoic acid propyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 propyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 propyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 propyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(4-propylcyclohexyl)phenyl]propionic acid propyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H32O2/c1-4-6-17-7-9-19(10-8-17)20-13-11-18(12-14-20)16(3)21(22)23-15-5-2/h11-14,16-17,19H,4-10,15H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VUQKGGSMVHRNII-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.240230259 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H32O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1CCC(CC1)C2=CC=C(C=C2)C(C)C(=O)OCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1CCC(CC1)C2=CC=C(C=C2)C(C)C(=O)OCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.240230259 23 1 0 1 0 0 0 0 1 -1